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	hartrees
Energy at 0K	-594.740931
Energy at 298.15K	-594.751029
HF Energy	-594.740931
Nuclear repulsion energy	286.865742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3108	14.10
2	A	3170	3032	8.18
3	A	3158	3021	9.87
4	A	3132	2996	24.99
5	A	3127	2992	22.47
6	A	3099	2964	2.76
7	A	3079	2945	10.09
8	A	3055	2922	23.11
9	A	3053	2920	25.47
10	A	3042	2910	28.64
11	A	1737	1662	27.43
12	A	1501	1436	9.35
13	A	1498	1433	3.04
14	A	1483	1419	2.80
15	A	1471	1407	8.42
16	A	1456	1393	8.82
17	A	1421	1360	4.09
18	A	1348	1289	2.74
19	A	1333	1275	3.91
20	A	1297	1241	31.15
21	A	1281	1225	0.00
22	A	1196	1144	1.95
23	A	1099	1052	3.44
24	A	1080	1033	1.48
25	A	1058	1012	0.01
26	A	1041	996	14.28
27	A	1009	965	4.92
28	A	970	928	36.68
29	A	952	910	3.55
30	A	908	868	2.78
31	A	788	754	3.71
32	A	772	738	2.17
33	A	709	679	0.94
34	A	551	527	14.44
35	A	513	491	0.48
36	A	341	326	0.53
37	A	250	240	0.20
38	A	235	224	0.11
39	A	150	144	0.61
40	A	130	124	0.24
41	A	71	68	1.19
42	A	17	17	0.78

Atom	x (Å)	y (Å)	z (Å)
H1	-3.853	-1.007	0.000
H2	-2.118	-1.640	0.000
C3	-2.793	-0.793	0.000
H4	-3.082	1.261	-0.000
C5	-2.357	0.454	-0.000
H6	-0.754	1.535	-0.879
H7	-0.754	1.535	0.879
C8	-0.932	0.910	-0.000
S9	0.282	-0.440	-0.000
H10	1.798	1.197	-0.883
H11	1.798	1.197	0.883
C12	1.800	0.557	0.000
H13	3.935	0.251	0.000
H14	3.037	-0.986	0.883
H15	3.037	-0.986	-0.883
C16	3.023	-0.347	0.000

	H1	H2	C3	H4	C5	H6	H7	C8	S9	H10	H11	C12	H13	H14	H15	C16
H1		1.8462	1.0812	2.3958	2.0909	4.1029	4.1029	3.4939	4.1732	6.1293	6.1292	5.8655	7.8888	6.9466	6.9466	6.9079
H2	1.8462		1.0822	3.0567	2.1068	3.5648	3.5648	2.8118	2.6829	4.9154	4.9154	4.4922	6.3416	5.2713	5.2714	5.3017
C3	1.0812	1.0822		2.0749	1.3211	3.2169	3.2169	2.5229	3.0949	5.0810	5.0810	4.7877	6.8086	5.9000	5.9000	5.8336
H4	2.3958	3.0567	2.0749		1.0853	2.5031	2.5031	2.1790	3.7697	4.9595	4.9595	4.9329	7.0894	6.5786	6.5786	6.3138
C5	2.0909	2.1068	1.3211	1.0853		2.1235	2.1235	1.4966	2.7861	4.3121	4.3121	4.1586	6.2953	5.6526	5.6526	5.4397
H6	4.1029	3.5648	3.2169	2.5031	2.1235		1.7571	1.0927	2.3969	2.5742	3.1192	2.8727	4.9404	4.8818	4.5530	4.3108
H7	4.1029	3.5648	3.2169	2.5031	2.1235	1.7571		1.0927	2.3969	3.1192	2.5742	2.8727	4.9404	4.5530	4.8818	4.3108
C8	3.4939	2.8118	2.5229	2.1790	1.4966	1.0927	1.0927		1.8151	2.8830	2.8830	2.7545	4.9109	4.4862	4.4862	4.1499
S9	4.1732	2.6829	3.0949	3.7697	2.7861	2.3969	2.3969	1.8151		2.3998	2.3998	1.8168	3.7181	2.9446	2.9446	2.7433
H10	6.1293	4.9154	5.0810	4.9595	4.3121	2.5742	3.1192	2.8830	2.3998		1.7660	1.0905	2.4985	3.0692	2.5105	2.1601
H11	6.1292	4.9154	5.0810	4.9595	4.3121	3.1192	2.5742	2.8830	2.3998	1.7660		1.0905	2.4985	2.5105	3.0692	2.1601
C12	5.8655	4.4922	4.7877	4.9329	4.1586	2.8727	2.8727	2.7545	1.8168	1.0905	1.0905		2.1565	2.1659	2.1659	1.5211
H13	7.8888	6.3416	6.8086	7.0894	6.2953	4.9404	4.9404	4.9109	3.7181	2.4985	2.4985	2.1565		1.7649	1.7649	1.0902
H14	6.9466	5.2713	5.9000	6.5786	5.6526	4.8818	4.5530	4.4862	2.9446	3.0692	2.5105	2.1659	1.7649		1.7653	1.0898
H15	6.9466	5.2714	5.9000	6.5786	5.6526	4.5530	4.8818	4.4862	2.9446	2.5105	3.0692	2.1659	1.7649	1.7653		1.0898
C16	6.9079	5.3017	5.8336	6.3138	5.4397	4.3108	4.3108	4.1499	2.7433	2.1601	2.1601	1.5211	1.0902	1.0898	1.0898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.166	H1	C3	C5	120.673
H2	C3	C5	122.161	C3	C5	H4	118.812
C3	C5	C8	127.005	H4	C5	C8	114.184
C5	C8	H6	109.201	C5	C8	H7	109.201
C5	C8	S9	114.213	H6	C8	H7	107.036
H6	C8	S9	108.473	H7	C8	S9	108.473
C8	S9	C12	98.651	S9	C12	H10	108.678
S9	C12	H11	108.678	S9	C12	C16	110.230
H10	C12	H11	108.138	H10	C12	C16	110.527
H11	C12	C16	110.527	C12	C16	H13	110.263
C12	C16	H14	111.031	C12	C16	H15	111.031
H13	C16	H14	108.117	H13	C16	H15	108.117
H14	C16	H15	108.175

All results from a given calculation for C₅H₁₀S (3-Ethylthio-1-propene)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.397
2	H	0.302
3	C	-1.064
4	H	0.308
5	C	-0.232
6	H	0.275
7	H	0.275
8	C	-0.205
9	S	0.019
10	H	0.266
11	H	0.266
12	C	-0.466
13	H	0.260
14	H	0.274
15	H	0.274
16	C	-0.949

	x	y	z	Total
	0.591	1.766	0.000	1.862
CHELPG
AIM
ESP

	x	y	z
x	15.961	0.515	0.000
y	0.515	12.339	0.000
z	0.000	0.000	9.755

<r²>	293.719
(<r²>)^1/2	17.138

All results from a given calculation for C5H10S (3-Ethylthio-1-propene)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀S (3-Ethylthio-1-propene)